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PUBCHEM-ZINC03738158

 MMsINC code: MMs03065174
Type: Ionized
Formula: C25H35N3O2+2
SMILES:   O(CC[NH+](CC)CC)c1ccc(cc1)C1[NH2+]CCc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C25H33N3O2/c1-4-28(5-2)15-16-30-19-9-7-18(8-10-19)24-25-21(13-14-26-24)22-17-20(29-6-3)11-12-23(22)27-25/h7-12,17,24,26-27H,4-6,13-16H2,1-3H3/p+2/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.574 g/mol  logS: -4.45147  SlogP: 2.17447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520031  Sterimol/B1: 2.48675  Sterimol/B2: 5.36879  Sterimol/B3: 5.72519
  Sterimol/B4: 6.10202  Sterimol/L: 21.687 
 
 Surface and Volume Properties
  Accessible surface: 764.584  Positive charged surface: 584.53  Negative charged surface: 174.939  Volume: 433.625
  Hydrophobic surface: 625.43  Hydrophilic surface: 139.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03065173
PUBCHEM-ZINC03738158